C31H32N2O8 Uridine, 5′-O-[bis (4-methoxyphenyl)phenylmethyl] -2′-O-methyl- (9C I, ACI)

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C31H32N2O8 Uridine, 5′-O-[bis (4-methoxyphenyl)phenylmethyl] -2′-O-methyl- (9C I, ACI)

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Product Detail

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Molecular Luj 560.60 ib -
Ceev (Predicted) 1.35 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 9.39 ± 0.10 Feem ntau acidic kub: 25 ° C

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Canonical SMILES O=C1C=CN(C(=O)N1)C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C= C5)C(O)C2OC
Isomeric SMILES C(OC[C@H]1O[C@H]([C@H](OC)[C@@H]1O)N2C(=O)NC(=O)C=C2)(C3= CC=C(OC)C=C3)(C4=CC=C(OC)C=C4)C5=CC=CC=C5
InChI
InChI = 1S/C31H32N2O8/c1-37-23-13-9-21(10-14-23)31(20-7-5-4-6-8-20,22-11-15-24(38- 2) 16-12-22) 40-19-25-27(35)28(39-3)29(41-25)
33-18-17-26(34)32-30(33)36/h4-18,25,27-29,35H,19H2,1-3H3,(H,32,34,36)/t25-,27 -,28-,29-/m1/s1
InChI Key
MFDHAVFJDSRPKC-YXINZVNLSA-N
2 Lwm lub npe rau cov khoom no
5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyluridine (ACI); 5'-O-(4,4'-Dimethoxytrityl)-2'-O-methyluridine

Kev sim Spectra

Spectra muaj
1 H NMR
Pawg

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Tshuaj
Qhov ntom
Lipinski
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Bioconcentration Factor 1240 pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1240 pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1240 pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1240 pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1240 pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1240 pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1230 pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1190 ib pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor 861 ib pH 9; Kub: 25 ° C (1) ACD
Bioconcentration Factor 238 pH 10; Kub: 25 ° C (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Tshuaj

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Koc 5690 ua pH 1; Kub: 25 ° C (1) ACD
Koc 5690 ua pH 2; Kub: 25 ° C (1) ACD
Koc 5690 ua pH 3; Kub: 25 ° C (1) ACD
Koc 5690 ua pH 4; Kub: 25 ° C (1) ACD
Koc 5690 ua pH 5; Kub: 25 ° C (1) ACD
Koc 5690 ua pH 6; Kub: 25 ° C (1) ACD
Koc 5670 ua pH 7; Kub: 25 ° C (1) ACD
Koc 5450 ua pH 8; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Koc ib 3960 pH 9; Kub: 25 ° C (1) ACD
Koc 1100 pH 10; Kub: 25 ° C (1) ACD
logD 4.37 ib pH 1; Kub: 25 ° C (1) ACD
logD 4.37 ib pH 2; Kub: 25 ° C (1) ACD
logD 4.37 ib pH 3; Kub: 25 ° C (1) ACD
logD 4.37 ib pH 4; Kub: 25 ° C (1) ACD
logD 4.37 ib pH 5; Kub: 25 ° C (1) ACD
logD 4.37 ib pH 6; Kub: 25 ° C (1) ACD
logD 4.37 ib pH 7; Kub: 25 ° C (1) ACD
logD 4.35 Nws pH 8; Kub: 25 ° C (1) ACD
logD 4.21 pH 9; Kub: 25 ° C (1) ACD
logD 3.66 ib pH 10; Kub: 25 ° C (1) ACD
logP 4.372 ± 0.582 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 3.7 x 10-4 g/L Kub: 25 ° C (1) ACD
Loj Solubility 3.7 x 10-4 g/L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 3.7 x 10-4 g/L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 3.7 x 10-4 g/L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 3.7 x 10-4 g/L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 3.7 x 10-4 g/L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 3.7 x 10-4 g/L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 3.7 x 10-4 g/L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 3.8 x 10-4 g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 5.3 x 10-4 g / L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 1.9 x 10-3 g/L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 3.7 x 10-4 g/L Unbuffered Dej pH 6.99; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 6.6 x 10-7 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 6.6 x 10-7 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 6.6 x 10-7 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 6.6 x 10-7 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 6.6 x 10-7 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 6.6 x 10-7 mol / L pH 5; Kub: 25 ° C (1) ACD
Molar Solubility 6.6 x 10-7 mol / L pH 6; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Molar Solubility 6.6 x 10-7 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 6.8 x 10-7 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 9.4 x 10-7 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 3.4 x 10-6 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 6.6 x 10-7 mol / L Unbuffered Dej pH 6.99; Kub: 25 ° C (1) ACD
Molecular Luj 560.60 ib    
pKa 9.39 ± 0.10 Feem ntau acidic kub: 25 ° C (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Qhov ntom

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Qhov ntom 1.35 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 412.9 ± 5.0 cm3/mol Kub: 20 ° C; Xov: 760 Torr (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

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Dawb Rotatable Bonds 11   (1) ACD
H Txais 10   (1) ACD
H Pub 2   (1) ACD
H Pub/Acceptor Sum 12   (1) ACD
logP 4.372 ± 0.582 Kub: 25 ° C (1) ACD
Molecular Luj 560.60 ib    

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

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Polar Surface Area 116 A2 (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Predicted Spectra

Spectra muaj
1 H NMR
13 C NMR


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